(1,3-dimethyl-4,5-dichloroimidazole-2-ylidene)-silver(I)acetate

ID: ALA2374311

PubChem CID: 73356411

Max Phase: Preclinical

Molecular Formula: C7H11AgCl2N2O2

Molecular Weight: 167.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[O-].CN1CN(C)C(Cl)=C1Cl.[Ag+]

Standard InChI:  InChI=1S/C5H8Cl2N2.C2H4O2.Ag/c1-8-3-9(2)5(7)4(8)6;1-2(3)4;/h3H2,1-2H3;1H3,(H,3,4);/q;;+1/p-1

Standard InChI Key:  DHFWVXUMJGSXSR-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 14 12  0  0  0  0  0  0  0  0999 V2000
    6.6884    1.3848    0.0000 Ag  0  0  0  0  0 15  0  0  0  0  0  0
    4.5085    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    0.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    1.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    2.0660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    0.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    0.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614    1.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  3  2  0
  4  7  1  0
  2  9  1  0
  3 10  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2   1   1  11  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 167.04

Molecular Weight (Monoisotopic): 166.0065

AlogP: 1.43

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.50

Np Likeness Score: -0.10

References

1. Hindi KM, Siciliano TJ, Durmus S, Panzner MJ, Medvetz DA, Reddy DV, Hogue LA, Hovis CE, Hilliard JK, Mallet RJ, Tessier CA, Cannon CL, Youngs WJ..  (2008)  Synthesis, stability, and antimicrobial studies of electronically tuned silver acetate N-heterocyclic carbenes.,  51  (6): [PMID:18288795] [10.1021/jm0708679]

Source

Source(1):

• Scientific Literature